 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ccc(cc1)C(C)C)C1C2CCC(C=C2)C1C(=O)[O-] |
| InChI: | InChI=1/C19H23NO3/c1-11(2)12-7-9-15(10-8-12)20-18(21)16-13-3-5-14(6-4-13)17(16)19(22)23/h3,5,7-11,13-14,16-17H,4,6H2,1-2H3,(H,20,21)(H,22,23)/p-1/t13-,14+,16-,17+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=48.7073 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.389 g/mol | logS: -4.20748 | SlogP: 2.3268 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0610724 | Sterimol/B1: 2.90677 | Sterimol/B2: 4.27699 | Sterimol/B3: 4.30288 | |||
| Sterimol/B4: 4.75565 | Sterimol/L: 16.7712 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 552.667 | Positive charged surface: 366.207 | Negative charged surface: 186.46 | Volume: 310 | |||
| Hydrophobic surface: 412.515 | Hydrophilic surface: 140.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
